Related papers: Solving the phase problem in i(AlPdMn)
A systematic, decoration-based technique to discover the atomic structure of a decagonal quasicrystal, given pair potentials and experimentally measured lattice constants, is applied to the ``basic'' cobalt-rich decagonal Al-Co-Ni…
A rule due to Bravais of wide validity for crystals is that their surfaces correspond to the densest planes of atoms in the bulk of the material. Comparing a theoretical model of i-AlPdMn with experimental results, we find that this…
Method(s) that can reliably predict phase evolution across thermodynamic parameter space, especially in complex systems are of critical significance in academia as well as in the manufacturing industry. In the present work, phase stability…
A systematic search for multicomponent crystal structures is carried out for five different ternary systems of nuclei in a polarizable background of electrons, representative of accreted neutron star crusts and some white dwarfs. Candidate…
We extend previous works on the multiplicity of solutions to the Allen-Cahn system on closed Riemannian manifolds by considering an arbitrary number of phases. Specifically, we show that on parallelizable manifolds, the number of solutions…
We discuss the efficacy of evolutionary method for the purpose of structural analysis of amorphous solids. At present ab initio molecular dynamics (MD) based melt-quench technique is used and this deterministic approach has proven to be…
Silicon is the undisputed cornerstone of modern technology, with applications ranging from micro- and opto-electronics to quantum technologies. Recently, the exploration of its allotropes has emerged as a pivotal frontier for engineering…
The calculation of crystal structure from X-ray diffraction data requires that the phases of the ``structure factors'' (Fourier coefficients) determined by scattering be deduced from the absolute values of those structure factors. Motivated…
Finding an optimal match between two different crystal structures underpins many important materials science problems, including describing solid-solid phase transitions, developing models for interface and grain boundary structures. In…
We investigate a novel class of topological superconducting phases protected by exact fermion-parity symmetry and average crystalline symmetries. These phases belong to the broader class of average crystalline symmetry-protected topological…
The AlPdMn quasicrystal approximants xi, xi', and xi'_n of the 1.6 nm decagonal phase and R, T, and T_n of the 1.2 nm decagonal phase can be viewed as arrangements of cluster columns on two-dimensional tilings. We substitute the tiles by…
As a first step towards understanding the morphology of PdO crystals we performed a systematic full-potential density-functional theory study of all possible 1 x 1 terminations of the low-index surfaces of tetragonal PdO. Applying the…
We propose a simple and versatile model to understand the deviations from the well-known Kolmogorov-Johnson-Mehl-Avrami kinetics theory found in metal recrystallization and amorphous semiconductor crystallization. We analyze the kinetics of…
A simple model of 1D structure based on a Fibonacci sequence with variable atomic spacings is proposed. The model allows for observation of the continuous transition between periodic and non-periodic diffraction patterns. The diffraction…
We use energy minimization principles to predict the structure of a decagonal quasicrystal - d(AlCoNi) - in the Cobalt-rich phase. Monte Carlo methods are then used to explore configurations while relaxation and molecular dynamics are used…
In this paper, we propose and analyze an efficient numerical method for the anisotropic phase field dendritic crystal growth model, which is challenging because we are facing the nonlinear coupling and anisotropic coefficient in the model.…
An algorithm for determining crystal structures from diffraction data is described which does not rely on the usual Fourier-space formulations of atomicity. The new algorithm implements atomicity constraints in real-space, as well as…
A new approach to solve quasicrystalline atomic structures in 3-dimensional (3D) real space is presented: The atomic pair distribution function (PDF) of face centred icosahedral Ho9Mg26Zn65 [a(6D) = 2x5.18(3)A was obtained from in-house…
Computational prediction of stable crystal structures has a profound impact on the large-scale discovery of novel functional materials. However, predicting the crystal structure solely from a material's composition or formula is a promising…
We report the discovery of a new binary icosahedral phase in a Sc-Zn alloy obtained through solution-growth, producing millimeter-sized, facetted, single grain, quasicrystals that exhibit different growth morphologies, pentagonal…